(E)-3-[4-[[7-fluoro-6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

C102H76F6N2O17S4 — CID 158150633

IUPAC(E)-3-[4-[[7-fluoro-6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCC(C)c1ccccc1-c1sc2c(F)c(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.Cc1ncccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.O=C(O)/C=C/c1ccc(Oc2c(-c3cc(F)ccc3CC(F)(F)F)sc3cc(O)ccc23)cc1.O=C(O)/C=C/c1ccc(Oc2c(-c3ccc(F)cc3CN3CCCC3=O)sc3cc(O)ccc23)cc1
InChIInChI=1S/C28H22FNO5S.C26H21FO4S.C25H16F4O4S.C23H17NO4S/c29-19-6-10-22(18(14-19)16-30-13-1-2-25(30)32)28-27(23-11-7-20(31)15-24(23)36-28)35-21-8-3-17(4-9-21)5-12-26(33)34;1-15(2)18-5-3-4-6-19(18)26-24(20-12-13-21(28)23(27)25(20)32-26)31-17-10-7-16(8-11-17)9-14-22(29)30;26-16-5-4-15(13-25(27,28)29)20(11-16)24-23(19-9-6-17(30)12-21(19)34-24)33-18-7-1-14(2-8-18)3-10-22(31)32;1-14-18(3-2-12-24-14)23-22(19-10-7-16(25)13-20(19)29-23)28-17-8-4-15(5-9-17)6-11-21(26)27/h3-12,14-15,31H,1-2,13,16H2,(H,33,34);3-15,28H,1-2H3,(H,29,30);1-12,30H,13H2,(H,31,32);2-13,25H,1H3,(H,26,27)/b12-5+;14-9+;10-3+;11-6+
InChIKeyFVBHRMRSUYBXSI-OSHXLYTOSA-N
MW1843.98 g/mol
LogP27.13
Rot. Bonds24

About (E)-3-[4-[[7-fluoro-6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

(E)-3-[4-[[7-fluoro-6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 158150633) has the molecular formula C102H76F6N2O17S4 and a molecular weight of 1843.98 g/mol. Its IUPAC name is (E)-3-[4-[[7-fluoro-6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[7-fluoro-6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID158150633
Molecular FormulaC102H76F6N2O17S4
Molecular Weight1843.98 g/mol
Exact Mass1842.39
IUPAC Name(E)-3-[4-[[7-fluoro-6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCC(C)c1ccccc1-c1sc2c(F)c(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.Cc1ncccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.O=C(O)/C=C/c1ccc(Oc2c(-c3cc(F)ccc3CC(F)(F)F)sc3cc(O)ccc23)cc1.O=C(O)/C=C/c1ccc(Oc2c(-c3ccc(F)cc3CN3CCCC3=O)sc3cc(O)ccc23)cc1
InChIInChI=1S/C28H22FNO5S.C26H21FO4S.C25H16F4O4S.C23H17NO4S/c29-19-6-10-22(18(14-19)16-30-13-1-2-25(30)32)28-27(23-11-7-20(31)15-24(23)36-28)35-21-8-3-17(4-9-21)5-12-26(33)34;1-15(2)18-5-3-4-6-19(18)26-24(20-12-13-21(28)23(27)25(20)32-26)31-17-10-7-16(8-11-17)9-14-22(29)30;26-16-5-4-15(13-25(27,28)29)20(11-16)24-23(19-9-6-17(30)12-21(19)34-24)33-18-7-1-14(2-8-18)3-10-22(31)32;1-14-18(3-2-12-24-14)23-22(19-10-7-16(25)13-20(19)29-23)28-17-8-4-15(5-9-17)6-11-21(26)27/h3-12,14-15,31H,1-2,13,16H2,(H,33,34);3-15,28H,1-2H3,(H,29,30);1-12,30H,13H2,(H,31,32);2-13,25H,1H3,(H,26,27)/b12-5+;14-9+;10-3+;11-6+
InChIKeyFVBHRMRSUYBXSI-OSHXLYTOSA-N
XLogP27.13
TPSA300.24 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001843.98
LogP ≤ 527.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[7-fluoro-6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[7-fluoro-6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[7-fluoro-6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 158150633) is (E)-3-[4-[[7-fluoro-6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[7-fluoro-6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[7-fluoro-6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is CC(C)c1ccccc1-c1sc2c(F)c(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.Cc1ncccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.O=C(O)/C=C/c1ccc(Oc2c(-c3cc(F)ccc3CC(F)(F)F)sc3cc(O)ccc23)cc1.O=C(O)/C=C/c1ccc(Oc2c(-c3ccc(F)cc3CN3CCCC3=O)sc3cc(O)ccc23)cc1.
What is the InChIKey of (E)-3-[4-[[7-fluoro-6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is FVBHRMRSUYBXSI-OSHXLYTOSA-N. The full InChI is InChI=1S/C28H22FNO5S.C26H21FO4S.C25H16F4O4S.C23H17NO4S/c29-19-6-10-22(18(14-19)16-30-13-1-2-25(30)32)28-27(23-11-7-20(31)15-24(23)36-28)35-21-8-3-17(4-9-21)5-12-26(33)34;1-15(2)18-5-3-4-6-19(18)26-24(20-12-13-21(28)23(27)25(20)32-26)31-17-10-7-16(8-11-17)9-14-22(29)30;26-16-5-4-15(13-25(27,28)29)20(11-16)24-23(19-9-6-17(30)12-21(19)34-24)33-18-7-1-14(2-8-18)3-10-22(31)32;1-14-18(3-2-12-24-14)23-22(19-10-7-16(25)13-20(19)29-23)28-17-8-4-15(5-9-17)6-11-21(26)27/h3-12,14-15,31H,1-2,13,16H2,(H,33,34);3-15,28H,1-2H3,(H,29,30);1-12,30H,13H2,(H,31,32);2-13,25H,1H3,(H,26,27)/b12-5+;14-9+;10-3+;11-6+.
What are the key properties of (E)-3-[4-[[7-fluoro-6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[7-fluoro-6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 1843.98 g/mol, XLogP of 27.13, 24 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[7-fluoro-6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 158150633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).